2-methoxy-4-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,4-diamine

C12H18N2O3S — CID 63678149

IUPAC2-methoxy-4-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,4-diamine
SMILESCOc1cc(NC2(C)CCS(=O)(=O)C2)ccc1N
InChIInChI=1S/C12H18N2O3S/c1-12(5-6-18(15,16)8-12)14-9-3-4-10(13)11(7-9)17-2/h3-4,7,14H,5-6,8,13H2,1-2H3
InChIKeyGFXKKPSPGIJVNN-UHFFFAOYSA-N
MW270.35 g/mol
LogP1.27
Rot. Bonds3

About 2-methoxy-4-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,4-diamine

2-methoxy-4-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,4-diamine (PubChem CID 63678149) has the molecular formula C12H18N2O3S and a molecular weight of 270.35 g/mol. Its IUPAC name is 2-methoxy-4-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,4-diamine.

Molecular Properties

Compound Name2-methoxy-4-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,4-diamine
PubChem CID63678149
Molecular FormulaC12H18N2O3S
Molecular Weight270.35 g/mol
Exact Mass270.10
IUPAC Name2-methoxy-4-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,4-diamine
SMILESCOc1cc(NC2(C)CCS(=O)(=O)C2)ccc1N
InChIInChI=1S/C12H18N2O3S/c1-12(5-6-18(15,16)8-12)14-9-3-4-10(13)11(7-9)17-2/h3-4,7,14H,5-6,8,13H2,1-2H3
InChIKeyGFXKKPSPGIJVNN-UHFFFAOYSA-N
XLogP1.27
TPSA81.42 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.35
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-N-(1,1-dioxothiolan-3-yl)-2-methoxybenzene-1,4-diamine
CID 55232141
2-fluoro-4-[(3-methyl-1,1-dioxothiolan-3-yl)amino]benzenecarbothioamide
CID 115368199
N-(4-amino-3-methoxyphenyl)-2-(1,1-dioxothiolan-3-yl)acetamide
CID 61239465
2-methyl-3-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,3-diamine
CID 63063432
2,6-dichloro-1-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,4-diamine
CID 106890235
3-(4-amino-3-methoxyphenyl)-1,1-dimethylurea
CID 79154526
2,6-dimethoxy-4-[[(3-methyl-1,1-dioxothiolan-3-yl)amino]methyl]phenol
CID 43679702
4-fluoro-5-methyl-1-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,2-diamine
CID 103590227
3-(aminomethyl)-N-(4-fluoro-3-methoxyphenyl)-1,1-dioxothian-3-amine
CID 114839052
N-[1-(2,4-dimethoxyphenyl)ethyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 43679852
N-[3-(2-methoxyphenyl)cyclobutyl]-3-methyl-1,1-dioxothiolan-3-amine
CID 43679926
4-bromo-2-methoxy-N-(3-methyl-1,1-dioxothiolan-3-yl)benzamide
CID 78987530

Frequently Asked Questions

What is the IUPAC name of 2-methoxy-4-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,4-diamine?
The IUPAC name of 2-methoxy-4-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,4-diamine (CID 63678149) is 2-methoxy-4-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,4-diamine.
What is the SMILES notation for 2-methoxy-4-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,4-diamine?
The canonical SMILES for 2-methoxy-4-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,4-diamine is COc1cc(NC2(C)CCS(=O)(=O)C2)ccc1N.
What is the InChIKey of 2-methoxy-4-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,4-diamine?
The InChIKey is GFXKKPSPGIJVNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N2O3S/c1-12(5-6-18(15,16)8-12)14-9-3-4-10(13)11(7-9)17-2/h3-4,7,14H,5-6,8,13H2,1-2H3.
What are the key properties of 2-methoxy-4-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,4-diamine?
2-methoxy-4-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,4-diamine has a molecular weight of 270.35 g/mol, XLogP of 1.27, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-4-N-(3-methyl-1,1-dioxothiolan-3-yl)benzene-1,4-diamine is sourced from PubChem (CID 63678149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).